Cheminfo

Our first "virtual spectroscopy laboratory" now published in J Chem Edu. @cheminformatics @EPFL_CHEM_Tweet #chemtwitter

A little ashamed, but my first J Chem Educ article! Draw a molecule, predict its IR spectrum, and see which vibration corresponds to a line. The amazing part: all you need is a browser ir.cheminfo.org Credits:@kmjablonka @cheminfo doi.org/10.1021/acs.jc… @epfl_chem_tweet

Teaching 👩‍🏫 IR spectroscopy or organic chemistry 🧪? Check out our new tool that leverages simulations to make IR spectra interactive! preprint: chemrxiv.org/engage/chemrxi… try here: ir.cheminfo.org #ChemTwitter @cheminformatics, @Smit_Berend @EPFL_CHEM_Tweet

Today we are proud to announce NMRium.org. A website that allows to process NMR spectra (1D and 2D) for free directly from the browser. Dust off your NMR knowledge by trying out our 1D exercises! nmrium.org/teaching/demo

We are currently looking for a JavaScript programmer to contribute to the open-source development of a graphical application for scientific data processing. If you have competencies in collaborative javascript development check the following offer: stellenwerk-koeln.de/sites/default/…

Image processing in javascript ? image-js (npmjs.com/package/image-…) provides advance tools not only for basic processing like rotation, scaling, blur, colour level, etc. but also to analyse complex images using region of interests (ROIs), minimal boundary rectangle, etc.

Are you teaching structural analysis (mass, IR or NMR) or just would like to make some exercises ? You could try the website we created for our teaching: cheminfo.org/flavor/structu… (using Google Chrome)

@OpenBioprinting Here is a video of the DIY spectrophotometer: youtube.com/watch?v=ZfckWQ…

Check our electronic laboratory notebook designed for organic chemists ... but not only! c6h6.org and youtu.be/SHN07asZaGc

Get information about elements of the periodic table using our Telegram bot: telegram.me/periodic_bot

Calculate directly information about molecular formula using our Telegram bot: telegram.me/chemcalc_bot.

Want to play a little bit and guess the structure of unknown products based on NMR spectra ? cheminfo.org/Spectra/NMR/Ex…

Test mass fragmentations of a molecule. Draw the molecule and click on the breakable bonds. cheminfo.org/Spectra/Mass/M…

We just published a new algorithm that allows the computer to learn by itself to predict chemical shifts dx.doi.org/10.1186/s13321…

Simulate complex NMR 1H multiplet directly on-line with a modern browser. cheminfo.org/Spectra/NMR/To…

Create virtual combinatorial libraries directly from the browser and filter based on predicted chemical properties. cheminfo.org/Chemistry/Chem…

The website cheminfo.org compiles amazing tools that we have developed. Friday, learn how to create them linkedin.com/redirect?url=h…

Our last development: substructure and similarity chemical search for wikipedia cheminfo.org/wikipedia

Using ChemCalc you can specify resolution (FWHM). This will apply a gaussian to the isotopic distribution.

New: Download NMR predicted spectra as jcamp and reopen them ChemDraw, Mestrec ! nmrdb.org/13c/